Structure of PDB 5fg5 Chain B Binding Site BS01

Receptor Information
>5fg5 Chain B (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTM
KQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAV
LRQARRQA
Ligand information
Ligand ID5XF
InChIInChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
InChIKeyQCIJLRJBZDBVDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4ccccc4OC
CACTVS 3.385COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4
FormulaC21 H24 N4 O3
Name~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
ChEMBLCHEMBL3356143
DrugBank
ZINCZINC000006794685
PDB chain5fg5 Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5fg5 Crystal structure of the bromodomain of human BRPF1 in complex with PFI-4 chemical probe
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I652 F653 E655 V657 P658 E661 N708 F714
Binding residue
(residue number reindexed from 1)		I24 F25 E27 V29 P30 E33 N80 F86
Annotation score1
Binding affinityBindingDB: IC50=50nM,Kd=13nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fg5, PDBe:5fg5, PDBj:5fg5
PDBsum5fg5
PubMed
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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